5-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185505
• Molecular Formular: C32H34N4O7
• Molecular Mass: 586.63496
• Monoisotopic Mass: 586.24274945
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(Cc1c(cc(cc1)OC)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C32H34N4O7/c1-41-24-11-8-23(9-12-24)36-30(39)32(29(38)33-31(36)40,15-21-7-10-25(42-2)14-27(21)43-3)19-34-16-20-13-22(18-34)26-5-4-6-28(37)35(26)17-20/h4-12,14,20,22H,13,15-19H2,1-3H3,(H,33,38,40)
• InChIKey: WFKHUKHQHCPQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241415
• PubChem CID: 16396317

CALCULATED PROPERTIES

• Acid pKa: 7.7775493
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.1195943
• LogD (pH = 7.4): 0.24966513
• Log P: 0.64177006
• Molar Refractivity: 159.5466 cm^3
• Polarizability: 60.63671 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds